MMsINC Database Search


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MMsINC code: MMs00804322

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-27-17-8-4-7-16(12-17)20(25)24-19-10-3-2-9-18(19)21(26)23-14-15-6-5-11-22-13-15/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3577 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.06114	SlogP: 3.5389	Reactive groups: 0

Topological Properties
Globularity: 0.0307685	Sterimol/B1: 2.92492	Sterimol/B2: 3.27581	Sterimol/B3: 3.94787
Sterimol/B4: 8.4437	Sterimol/L: 20.2301

Surface and Volume Properties
Accessible surface: 639.189	Positive charged surface: 424.247	Negative charged surface: 214.942	Volume: 345.375
Hydrophobic surface: 547.082	Hydrophilic surface: 92.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.